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MB16-43 results

Density functional: LC-ωhPBE

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 01 H2 BH3 N2 O2 F2 NaH AlH3 Cl2 -2 -4 4 2 2 1 2 2 1 869.5971 -12.09 3.50 10.98
2 02 H2 LiH BH3 O2 F2 MgH2 SiH4 S2 -2 -6 2 4 1 1 2 2 2 737.7865 -25.54 -5.85 8.64
3 03 H2 LiH CH4 O2 F2 NaH MgH2 AlH3 S2 -2 -13 2 6 1 1 2 2 2 1 518.6576 -58.36 -40.51 -28.13
4 04 H2 BH3 CH4 O2 F2 AlH3 SiH4 -2 -17 6 2 1 1 2 4 356.8481 -48.35 -41.99 -27.60
5 05 H2 BH3 N2 SiH4 P2 Cl2 -2 -4 4 2 2 4 1 147.6828 38.31 59.52 82.53
6 06 H2 BH3 CH4 N2 O2 MgH2 AlH3 -2 -10 6 2 1 1 2 2 368.4941 -16.97 -4.81 2.72
7 07 H2 BH3 CH4 N2 O2 F2 MgH2 S2 Cl2 -2 -7 2 4 1 1 2 2 1 1 557.9836 -17.73 -3.79 -0.15
8 08 H2 BeH2 BH3 CH4 O2 F2 AlH3 -2 -17 2 6 4 2 2 2 681.9598 -47.97 -31.76 -25.40
9 09 H2 LiH BH3 CH4 F2 SiH4 Cl2 -2 -6 2 4 2 1 2 1 381.4301 -12.08 -2.00 4.07
10 10 H2 BH3 CH4 N2 F2 MgH2 SiH4 Cl2 -2 -14 2 6 1 1 2 2 1 46.3073 -30.19 -12.12 -5.41
11 11 H2 BH3 CH4 N2 O2 F2 MgH2 AlH3 -2 -12 4 4 1 1 1 2 2 294.4058 -57.01 -43.57 -38.62
12 12 H2 BH3 CH4 N2 O2 F2 AlH3 P2 Cl2 -2 -11 4 2 2 1 1 4 1 1 453.0647 -30.90 -16.86 -6.63
13 13 H2 CH4 N2 O2 MgH2 S2 -2 -5 4 4 2 2 2 19.8751 -6.98 7.17 16.58
14 14 H2 LiH BH3 O2 AlH3 SiH4 Cl2 -2 -9 2 4 1 4 2 1 384.8895 -41.39 -28.21 -12.82
15 15 H2 BH3 CH4 NaH AlH3 SiH4 S2 Cl2 -2 -15 4 2 2 2 4 1 1 216.0961 -41.44 -27.17 -9.94
16 16 H2 LiH BH3 O2 MgH2 AlH3 SiH4 -2 -19 2 6 1 4 2 4 326.7567 -73.12 -57.13 -29.52
17 17 H2 BH3 CH4 O2 F2 MgH2 SiH4 -2 -9 4 2 1 3 2 2 653.5931 -35.38 -21.54 -17.95
18 18 H2 BH3 N2 O2 F2 AlH3 Cl2 -2 -4 6 1 1 1 2 1 580.8610 2.94 15.38 21.71
19 19 H2 LiH BH3 O2 F2 AlH3 P2 S2 -2 -7 2 4 1 1 4 2 1 664.5600 -3.95 16.89 35.79
20 20 H2 BH3 CH4 N2 F2 P2 -2 -11 6 4 2 2 1 242.8055 4.35 15.14 19.89
21 21 H2 BH3 O2 NaH MgH2 AlH3 Cl2 -2 -7 2 2 2 4 4 1 806.2253 -42.85 -22.24 -7.11
22 22 H2 BH3 O2 F2 MgH2 P2 -2 -3 6 2 1 2 1 706.2037 -11.97 -0.19 5.71
23 23 H2 BH3 CH4 F2 MgH2 SiH4 Cl2 -2 -20 8 2 1 2 4 1 215.3928 -41.24 -24.18 -10.79
24 24 H2 BH3 O2 F2 AlH3 SiH4 S2 -2 -8 2 1 4 2 4 1 1070.6395 -45.17 -30.07 -23.13
25 25 H2 BH3 O2 F2 AlH3 SiH4 -1 -5 2 1 1 1 2 322.4904 -22.52 -16.56 -11.68
26 26 H2 BH3 CH4 O2 MgH2 AlH3 SiH4 P2 -2 -8 2 2 2 2 2 2 1 373.6680 -24.91 -11.71 0.82
27 27 H2 BH3 CH4 N2 O2 AlH3 S2 Cl2 -2 -12 2 6 2 1 2 1 1 114.9666 -17.70 -3.78 3.45
28 28 BH3 N2 O2 F2 AlH3 -2 4 2 1 1 2 325.1213 18.11 30.96 34.15
29 29 H2 LiH BH3 CH4 N2 F2 SiH4 S2 -2 -9 2 4 2 1 3 2 1 695.1032 -22.01 -6.82 1.02
30 30 H2 LiH BH3 CH4 F2 AlH3 SiH4 S2 -2 -12 4 2 2 5 2 2 1 1290.7358 -31.43 -15.64 -4.30
31 31 H2 BH3 CH4 O2 F2 AlH3 P2 Cl2 -2 -8 4 2 1 1 2 4 1 534.9003 5.68 26.56 46.35
32 32 H2 LiH BH3 N2 F2 AlH3 SiH4 S2 -2 -11 2 6 1 2 2 2 1 685.5818 -27.87 -11.88 3.29
33 33 H2 BH3 CH4 N2 F2 AlH3 S2 -2 -6 4 2 2 1 2 2 312.6925 -8.91 5.44 15.69
34 34 H2 BH3 CH4 N2 O2 F2 MgH2 AlH3 SiH4 P2 -2 -10 2 2 1 2 1 2 2 2 1 538.2642 -31.20 -13.10 -1.58
35 35 H2 LiH BH3 CH4 O2 AlH3 SiH4 P2 Cl2 -2 -20 2 4 4 1 4 2 1 1 228.1748 -72.06 -53.94 -35.80
36 36 H2 LiH CH4 N2 O2 F2 P2 Cl2 -2 3 2 2 1 2 1 1 1 552.8500 11.81 24.84 27.78
37 37 H2 BH3 CH4 O2 F2 AlH3 SiH4 S2 -2 -19 8 2 2 1 2 2 2 629.7842 -68.26 -53.29 -41.29
38 38 H2 BH3 CH4 N2 F2 AlH3 SiH4 P2 S2 -2 -12 2 2 2 1 2 4 1 1 98.1943 -33.51 -24.64 -10.50
39 39 H2 LiH BH3 CH4 F2 NaH Cl2 -2 -5 2 2 4 2 2 1 436.4044 -4.63 8.36 12.48
40 40 H2 BH3 CH4 N2 AlH3 SiH4 -2 -26 6 6 1 2 4 -362.9806 -66.56 -56.41 -41.81
41 41 H2 BH3 CH4 F2 NaH AlH3 S2 -2 -16 4 6 1 2 2 2 160.2909 -15.29 2.97 15.16
42 42 H2 BH3 CH4 N2 O2 F2 AlH3 P2 -2 -11 4 2 1 2 2 4 1 754.6458 -15.23 -4.78 6.21
43 43 H2 BH3 N2 O2 F2 AlH3 SiH4 -2 -7 2 3 1 1 2 4 421.9683 -14.11 -2.34 12.67
MD -25.48 -10.98 -0.06
MAD 29.26 21.06 18.09
RMSD 35.22 27.03 24.28